N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methoxyphenyl]-N,N'-dimethylpentane-1,5-diamine;carbanide

C31H48N12O2 — CID 161403115

About N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methoxyphenyl]-N,N'-dimethylpentane-1,5-diamine;carbanide

N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methoxyphenyl]-N,N'-dimethylpentane-1,5-diamine;carbanide (PubChem CID 161403115) has the molecular formula C31H48N12O2 and a molecular weight of 620.81 g/mol. Its IUPAC name is N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methoxyphenyl]-N,N'-dimethylpentane-1,5-diamine;carbanide.

Molecular Properties

• Compound Name: N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methoxyphenyl]-N,N'-dimethylpentane-1,5-diamine;carbanide
• PubChem CID: 161403115
• Molecular Formula: C31H48N12O2
• Molecular Weight: 620.81 g/mol
• Exact Mass: 620.40
• IUPAC Name: N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methoxyphenyl]-N,N'-dimethylpentane-1,5-diamine;carbanide
• SMILES: COc1cc(/N=N/c2n(C)nc[n+]2C)ccc1N(C)CCCCCN(C)c1ccc(/N=N/c2n(C)nc[n+]2C)cc1OC.[CH3-].[CH3-]
• InChI: InChI=1S/C29H42N12O2.2CH3/c1-36(24-14-12-22(18-26(24)42-7)32-34-28-38(3)20-30-40(28)5)16-10-9-11-17-37(2)25-15-13-23(19-27(25)43-8)33-35-29-39(4)21-31-41(29)6;;/h12-15,18-21H,9-11,16-17H2,1-8H3;2*1H3/q+2;2*-1
• InChIKey: VUMLRLPXZGPOBS-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 117.78 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	620.81
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methoxyphenyl]-N,N'-dimethylpentane-1,5-diamine;carbanide?

The IUPAC name of N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methoxyphenyl]-N,N'-dimethylpentane-1,5-diamine;carbanide (CID 161403115) is N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methoxyphenyl]-N,N'-dimethylpentane-1,5-diamine;carbanide.

What is the SMILES notation for N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methoxyphenyl]-N,N'-dimethylpentane-1,5-diamine;carbanide?

The canonical SMILES for N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methoxyphenyl]-N,N'-dimethylpentane-1,5-diamine;carbanide is COc1cc(/N=N/c2n(C)nc[n+]2C)ccc1N(C)CCCCCN(C)c1ccc(/N=N/c2n(C)nc[n+]2C)cc1OC.[CH3-].[CH3-].

What is the InChIKey of N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methoxyphenyl]-N,N'-dimethylpentane-1,5-diamine;carbanide?

The InChIKey is VUMLRLPXZGPOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N12O2.2CH3/c1-36(24-14-12-22(18-26(24)42-7)32-34-28-38(3)20-30-40(28)5)16-10-9-11-17-37(2)25-15-13-23(19-27(25)43-8)33-35-29-39(4)21-31-41(29)6;;/h12-15,18-21H,9-11,16-17H2,1-8H3;2*1H3/q+2;2*-1.

What are the key properties of N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methoxyphenyl]-N,N'-dimethylpentane-1,5-diamine;carbanide?

N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methoxyphenyl]-N,N'-dimethylpentane-1,5-diamine;carbanide has a molecular weight of 620.81 g/mol, XLogP of 5.29, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methoxyphenyl]-N,N'-dimethylpentane-1,5-diamine;carbanide is sourced from PubChem (CID 161403115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).